CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181049_s0 (96760)

Formula C₁₃H₂₂O₃

MW 226.32

InChIKey CWOFGGNDZOPNFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.8238

PSA 57.53

MR 64.3186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.06743

PM7_Total_Energy_ev -2780.51987

PM7_Electronic_Energy_ev -19375.02308

PM7_Dipole_Debye 6.02957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 262.37

PM7_COSMO_Volue_cubic_ang 302.54

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.4824395049707904

OPENEYE_Name (4~{S})-4-hydroxy-4-[(3~{S})-3-hydroxybutyl]-3,5,5-trimethyl-cyclohex-2-en-1-one

SMILES C1=C(C(C(CC1=O)(C)C)(CCC(C)O)O)C

Canonical_SMILES C[C@@H](CC[C@@]1(O)C(=CC(=O)CC1(C)C)C)O

InChI 1/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3

InChI_3D 1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13+/m0/s1

AuxInfo 1/0/N:7,10,8,9,12,11,1,4,2,13,3,6,5,16,14,15/E:(3,4)/rA:38cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s2;s4s5;s2;s6;s6;;s5;s11;s10s12;d3;s5;s13;s1;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-1.1275,3.3488,0;1.1275,3.3488,0;-5.5437,.6687,0;-2.5903,1.1954,0;-3.5748,1.0198,0;-4.5592,.8443,0;1.7328,-.0038,0;-1.2132,2.441,0;-4.7348,1.8287,0;0,-.5,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-5.4559,.1764,0;-5.6315,1.1609,0;-6.0359,.5809,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.487,.5276,0;-3.6626,1.5121,0;-4.4714,.352,0;-1.706,2.5259,0;-5.205,1.9988,0;

Duplicates ChEBI181049_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181049_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181049_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181049_s0.sdf

Formula	C₁₃H₂₂O₃
MW	226.32
InChIKey	CWOFGGNDZOPNFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.8238
PSA	57.53
MR	64.3186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.06743
PM7_Total_Energy_ev	-2780.51987
PM7_Electronic_Energy_ev	-19375.02308
PM7_Dipole_Debye	6.02957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	262.37
PM7_COSMO_Volue_cubic_ang	302.54
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.4824395049707904
OPENEYE_Name	(4~{S})-4-hydroxy-4-[(3~{S})-3-hydroxybutyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
SMILES	C1=C(C(C(CC1=O)(C)C)(CCC(C)O)O)C
Canonical_SMILES	C[C@@H](CC[C@@]1(O)C(=CC(=O)CC1(C)C)C)O
InChI	1/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3
InChI_3D	1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13+/m0/s1
AuxInfo	1/0/N:7,10,8,9,12,11,1,4,2,13,3,6,5,16,14,15/E:(3,4)/rA:38cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s2;s4s5;s2;s6;s6;;s5;s11;s10s12;d3;s5;s13;s1;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-1.1275,3.3488,0;1.1275,3.3488,0;-5.5437,.6687,0;-2.5903,1.1954,0;-3.5748,1.0198,0;-4.5592,.8443,0;1.7328,-.0038,0;-1.2132,2.441,0;-4.7348,1.8287,0;0,-.5,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-5.4559,.1764,0;-5.6315,1.1609,0;-6.0359,.5809,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.487,.5276,0;-3.6626,1.5121,0;-4.4714,.352,0;-1.706,2.5259,0;-5.205,1.9988,0;
Duplicates	ChEBI181049_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181049_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181049_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181049_s0.sdf